CID 59034

2,5-dimethyl-3-thiobenzoyl furan

Structural Information

Molecular Formula

C₁₃H₁₂OS

SMILES

CC1=CC(=C(O1)C)C(=S)C2=CC=CC=C2

InChI

InChI=1S/C13H12OS/c1-9-8-12(10(2)14-9)13(15)11-6-4-3-5-7-11/h3-8H,1-2H3

InChIKey

HYRKYWHJLYBLDK-UHFFFAOYSA-N

Compound name

(2,5-dimethylfuran-3-yl)-phenylmethanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 216.06088 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.06816	146.3
[M+Na]+	239.05010	156.1
[M-H]-	215.05360	154.9
[M+NH4]+	234.09470	166.6
[M+K]+	255.02404	153.3
[M+H-H2O]+	199.05814	140.9
[M+HCOO]-	261.05908	165.5
[M+CH3COO]-	275.07473	187.0
[M+Na-2H]-	237.03555	147.6
[M]+	216.06033	149.8
[M]-	216.06143	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe